2,5-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C23H35F3N4O7S — CID 146058827

IUPAC2,5-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)N(CCN2CCCCC2)CC(=O)N2CCNCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H34N4O5S.C2HF3O2/c1-29-18-6-7-19(30-2)20(16-18)31(27,28)25(15-14-23-10-4-3-5-11-23)17-21(26)24-12-8-22-9-13-24;3-2(4,5)1(6)7/h6-7,16,22H,3-5,8-15,17H2,1-2H3;(H,6,7)
InChIKeyREVJALGWPHLMNS-UHFFFAOYSA-N
MW568.62 g/mol
LogP1.25
Rot. Bonds9

About 2,5-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

2,5-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146058827) has the molecular formula C23H35F3N4O7S and a molecular weight of 568.62 g/mol. Its IUPAC name is 2,5-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,5-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146058827
Molecular FormulaC23H35F3N4O7S
Molecular Weight568.62 g/mol
Exact Mass568.22
IUPAC Name2,5-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(OC)c(S(=O)(=O)N(CCN2CCCCC2)CC(=O)N2CCNCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H34N4O5S.C2HF3O2/c1-29-18-6-7-19(30-2)20(16-18)31(27,28)25(15-14-23-10-4-3-5-11-23)17-21(26)24-12-8-22-9-13-24;3-2(4,5)1(6)7/h6-7,16,22H,3-5,8-15,17H2,1-2H3;(H,6,7)
InChIKeyREVJALGWPHLMNS-UHFFFAOYSA-N
XLogP1.25
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.62
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclopropyl-2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056436
2,5-dimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056560
4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058842
5-chloro-2-methoxy-N-[(3-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056534
N-cycloheptyl-2,5-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788698
2,2,2-trifluoroacetic acid;2,4,5-trimethyl-N-[3-(4-methylpiperazin-1-yl)propyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 146065521
4-ethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 50788677
N-[2-(azepan-1-yl)-2-oxoethyl]-2,5-dimethoxy-N-methylbenzenesulfonamide
CID 1259921
2,5-dimethoxy-N-methyl-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1259918
3,4-dimethoxy-N-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058785
5-chloro-2-methoxy-N-[(3-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934374
N-butyl-2,4,5-trimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146071389

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,5-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146058827) is 2,5-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,5-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,5-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is COc1ccc(OC)c(S(=O)(=O)N(CCN2CCCCC2)CC(=O)N2CCNCC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,5-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is REVJALGWPHLMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O5S.C2HF3O2/c1-29-18-6-7-19(30-2)20(16-18)31(27,28)25(15-14-23-10-4-3-5-11-23)17-21(26)24-12-8-22-9-13-24;3-2(4,5)1(6)7/h6-7,16,22H,3-5,8-15,17H2,1-2H3;(H,6,7).
What are the key properties of 2,5-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
2,5-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 568.62 g/mol, XLogP of 1.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146058827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).